GENERAL INFO

Title: Dimethylvinphos_Z_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384853
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.726907
Cl2 C15 1.727219
Cl3 C16 1.713773
P4 O7 1.583765
P4 O5 1.614659
P4 O6 1.580830
P4 O8 1.476405
O5 C10 1.372031
O6 C17 1.437069
O7 C18 1.437096
C9 C11 1.395781
C9 C12 1.393713
C9 C10 1.472564
C10 C16 1.328889
C11 C13 1.384285
C12 H19 1.081728
C12 C14 1.383559
C13 C15 1.385007
C13 H20 1.081051
C14 H21 1.080806
C14 C15 1.384391
C16 H22 1.080934
C17 H24 1.088937
C17 H23 1.086646
C17 H25 1.089169
C18 H27 1.089580
C18 H28 1.089736
C18 H26 1.086457

Solvation input

CPCM Dielectric -0.03023233Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2410.14501682 Eh
Nuclear Repulsion 1967.75600272 Eh
Electronic Energy -4377.90101954 Eh
One Electron Energy -7236.51442665 Eh
Two Electron Energy 2858.61340712 Eh
Potential Energy -4814.63937132 Eh
Kinetic Energy 2404.49435451 Eh
Virial Ratio 2.00235004
Dispersion correction -0.015344909 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.59165 12.15050 -0.44115
y 5.31632 -5.58971 -0.27338
z 9.12103 -8.82449 0.29654
μ [Debye] 1.51933

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14501682 Eh
Final Single Point Energy -2410.16036173
CPCM Dielectric -0.03023233 Eh
Nuclear Repulsion 1967.75600272 Eh
Dispersion correction -0.015344909 Eh

Report data Creative Commons License
This HTML file Creative Commons License